1-cyclopropyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 660709
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)CC(C(=O)N2CC(C2)OCc2c(C)cccc2)C1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C19H24N2O3/c1-13-4-2-3-5-14(13)12-24-17-10-20(11-17)19(23)15-8-18(22)21(9-15)16-6-7-16/h2-5,15-17H,6-12H2,1H3
• InChIKey: VILZJLYFPAKRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-({3-[(2-methylbenzyl)oxy]-1-azetidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2078538
• LogD (pH = 7.4): 1.2078539
• Log P: 1.2078539
• 摩尔折射率: 90.4658 cm^3
• 极化性: 35.119774 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.74
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5